============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. PHE 3 1.000 6.443 3.599 -3.633 -99.200 -91.000 PHE 13 1.000 15.819 -4.356 -4.011 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vm5A1 GLY 1 HA2 0.02 -0.04 0.14 -0.51 4.01 3.63 1vm5A1 GLY 1 HA3 0.02 0.05 0.21 -0.51 4.01 3.79 1vm5A1 LEU 2 H 0.07 0.06 0.10 -0.55 8.37 8.05 1vm5A1 LEU 2 HA 0.01 0.22 0.79 -0.75 4.35 4.61 1vm5A1 LEU 2 HB2 0.03 0.11 -0.17 -0.04 1.64 1.56 1vm5A1 LEU 2 HB3 0.05 -0.09 0.12 -0.04 1.64 1.68 1vm5A1 LEU 2 HG -0.01 0.02 -0.01 -0.04 1.64 1.61 1vm5A1 LEU 2 HD13 -0.06 -0.02 -0.13 -0.04 0.93 0.68 1vm5A1 LEU 2 HD23 -0.01 0.03 0.06 -0.04 0.89 0.94 1vm5A1 PHE 3 H 0.18 0.24 0.19 -0.55 8.34 8.39 1vm5A1 PHE 3 HA 0.00 0.10 0.40 -0.75 4.62 4.37 1vm5A1 PHE 3 HB2 0.00 0.04 0.18 -0.04 3.15 3.34 1vm5A1 PHE 3 HB3 -0.00 0.05 0.01 -0.04 3.06 3.08 1vm5A1 PHE 3 HD2 0.00 -0.02 -0.02 -0.04 7.28 7.20 1vm5A1 PHE 3 HE2 0.01 0.04 -0.02 -0.04 7.38 7.36 1vm5A1 PHE 3 HZ 0.01 0.04 -0.01 -0.04 7.32 7.32 1vm5A1 ASP 4 H 0.13 0.04 -0.35 -0.55 8.40 7.67 1vm5A1 ASP 4 HA 0.09 0.08 0.32 -0.75 4.63 4.37 1vm5A1 ASP 4 HB2 0.03 0.02 -0.07 -0.04 2.71 2.65 1vm5A1 ASP 4 HB3 0.03 0.07 -0.01 -0.04 2.70 2.75 1vm5A1 ILE 5 H 0.01 0.39 -0.34 -0.55 8.25 7.77 1vm5A1 ILE 5 HA -0.02 0.05 0.42 -0.75 4.18 3.87 1vm5A1 ILE 5 HB -0.04 0.23 0.17 -0.04 1.89 2.21 1vm5A1 ILE 5 HG12 -0.01 -0.00 0.02 -0.04 1.49 1.45 1vm5A1 ILE 5 HG13 -0.00 -0.10 -0.03 -0.04 1.21 1.04 1vm5A1 ILE 5 HG23 -0.04 -0.01 -0.06 -0.04 0.93 0.78 1vm5A1 ILE 5 HD13 -0.01 0.01 0.04 -0.04 0.88 0.88 1vm5A1 ILE 6 H -0.08 0.32 -0.13 -0.55 8.25 7.80 1vm5A1 ILE 6 HA -0.11 0.04 0.43 -0.75 4.18 3.79 1vm5A1 ILE 6 HB -0.47 0.11 0.27 -0.04 1.89 1.76 1vm5A1 ILE 6 HG12 -0.25 0.02 0.04 -0.04 1.49 1.26 1vm5A1 ILE 6 HG13 -0.22 -0.02 0.00 -0.04 1.21 0.94 1vm5A1 ILE 6 HG23 -0.31 -0.01 -0.08 -0.04 0.93 0.50 1vm5A1 ILE 6 HD13 -0.74 -0.01 -0.02 -0.04 0.88 0.06 1vm5A1 LYS 7 H 0.04 0.47 -0.38 -0.55 8.42 8.00 1vm5A1 LYS 7 HA 0.05 0.08 0.54 -0.75 4.32 4.23 1vm5A1 LYS 7 HB2 0.05 0.20 0.15 -0.04 1.87 2.23 1vm5A1 LYS 7 HB3 0.05 -0.03 0.06 -0.04 1.79 1.83 1vm5A1 LYS 7 HG2 0.34 0.16 -0.09 -0.04 1.46 1.82 1vm5A1 LYS 7 HG3 0.16 -0.09 -0.12 -0.04 1.46 1.36 1vm5A1 LYS 7 HD2 0.15 0.02 -0.01 -0.04 1.69 1.81 1vm5A1 LYS 7 HD3 0.25 -0.03 -0.07 -0.04 1.68 1.79 1vm5A1 LYS 7 HE2 0.00 -0.00 -0.03 -0.04 2.99 2.93 1vm5A1 LYS 7 HE3 0.04 -0.02 -0.03 -0.04 2.99 2.93 1vm5A1 LYS 8 H -0.03 0.38 -0.18 -0.55 8.42 8.03 1vm5A1 LYS 8 HA -0.07 0.07 0.57 -0.75 4.32 4.13 1vm5A1 LYS 8 HB2 -0.04 0.08 0.25 -0.04 1.87 2.12 1vm5A1 LYS 8 HB3 -0.06 -0.01 0.01 -0.04 1.79 1.69 1vm5A1 LYS 8 HG2 -0.03 -0.02 0.00 -0.04 1.46 1.38 1vm5A1 LYS 8 HG3 -0.04 -0.01 0.04 -0.04 1.46 1.41 1vm5A1 LYS 8 HD2 -0.01 -0.07 -0.07 -0.04 1.69 1.49 1vm5A1 LYS 8 HD3 -0.01 -0.02 -0.13 -0.04 1.68 1.49 1vm5A1 LYS 8 HE2 0.00 -0.04 -0.04 -0.04 2.99 2.86 1vm5A1 LYS 8 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.89 1vm5A1 ILE 9 H -0.11 0.50 -0.14 -0.55 8.25 7.95 1vm5A1 ILE 9 HA -0.22 0.04 0.38 -0.75 4.18 3.63 1vm5A1 ILE 9 HB -0.10 0.16 0.18 -0.04 1.89 2.09 1vm5A1 ILE 9 HG12 -0.04 -0.03 0.03 -0.04 1.49 1.42 1vm5A1 ILE 9 HG13 -0.07 0.17 0.06 -0.04 1.21 1.33 1vm5A1 ILE 9 HG23 0.05 -0.01 -0.07 -0.04 0.93 0.87 1vm5A1 ILE 9 HD13 -0.03 -0.03 -0.09 -0.04 0.88 0.69 1vm5A1 ALA 10 H -0.25 0.15 -0.83 -0.55 8.40 6.93 1vm5A1 ALA 10 HA -0.92 0.07 0.52 -0.75 4.34 3.25 1vm5A1 ALA 10 HB3 -0.04 0.08 0.12 -0.04 1.41 1.52 1vm5A1 GLU 11 H -0.21 0.28 -0.17 -0.55 8.60 7.96 1vm5A1 GLU 11 HA -0.09 0.05 0.47 -0.75 4.29 3.97 1vm5A1 GLU 11 HB2 -0.09 0.07 0.16 -0.04 2.09 2.19 1vm5A1 GLU 11 HB3 -0.06 -0.04 0.10 -0.04 1.99 1.95 1vm5A1 GLU 11 HG2 -0.06 0.18 0.11 -0.04 2.34 2.53 1vm5A1 GLU 11 HG3 -0.04 -0.06 0.03 -0.04 2.34 2.22 1vm5A1 SER 12 H -0.36 0.20 -0.65 -0.55 8.46 7.11 1vm5A1 SER 12 HA -0.08 0.03 0.47 -0.75 4.49 4.15 1vm5A1 SER 12 HB2 -0.17 0.05 0.08 -0.04 3.95 3.86 1vm5A1 SER 12 HB3 -0.26 0.14 0.04 -0.04 3.93 3.81 1vm5A1 PHE 13 H -0.63 0.23 -0.42 -0.55 8.34 6.97 1vm5A1 PHE 13 HA 0.00 0.19 0.66 -0.75 4.62 4.71 1vm5A1 PHE 13 HB2 0.00 -0.05 0.05 -0.04 3.15 3.12 1vm5A1 PHE 13 HB3 -0.00 -0.00 -0.11 -0.04 3.06 2.90 1vm5A1 PHE 13 HD2 0.00 -0.03 0.03 -0.04 7.28 7.24 1vm5A1 PHE 13 HE2 -0.00 -0.09 0.01 -0.04 7.38 7.26 1vm5A1 PHE 13 HZ -0.01 -0.08 -0.10 -0.04 7.32 7.09